9-(4-tert-butyl-2-pyridinyl)-7-[3-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)

C40H31N5OPt+2 — CID 162465790

About 9-(4-tert-butyl-2-pyridinyl)-7-[3-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)

9-(4-tert-butyl-2-pyridinyl)-7-[3-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+) (PubChem CID 162465790) has the molecular formula C40H31N5OPt+2 and a molecular weight of 799.84 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-7-[3-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+).

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-7-[3-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)
• PubChem CID: 162465790
• Molecular Formula: C40H31N5OPt+2
• Molecular Weight: 799.84 g/mol
• Exact Mass: 799.26
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-7-[3-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])[N+](c1[c-]c(Oc3[c-]c4c(cc3)c3ccncc3n4-c3cc(C(C)(C)C)ccn3)ccc1)=C=[N+]2c1ccc(C([2H])([2H])[2H])cc1.[Pt+2]
• InChI: InChI=1S/C40H31N5O.Pt/c1-27-12-14-29(15-13-27)43-26-44(36-11-6-5-10-35(36)43)30-8-7-9-31(23-30)46-32-16-17-33-34-19-20-41-25-38(34)45(37(33)24-32)39-22-28(18-21-42-39)40(2,3)4;/h5-22,25H,1-4H3;/q;+2/i1D3,5D,6D,10D,11D
• InChIKey: BACMMEIRGBIUSA-CEKQTVISSA-N
• XLogP: 9.43
• TPSA: 45.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.84
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-7-[3-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-7-[3-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+) (CID 162465790) is 9-(4-tert-butyl-2-pyridinyl)-7-[3-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+).

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-7-[3-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-7-[3-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+) is [2H]c1c([2H])c([2H])c2c(c1[2H])[N+](c1[c-]c(Oc3[c-]c4c(cc3)c3ccncc3n4-c3cc(C(C)(C)C)ccn3)ccc1)=C=[N+]2c1ccc(C([2H])([2H])[2H])cc1.[Pt+2].

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-7-[3-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)?

The InChIKey is BACMMEIRGBIUSA-CEKQTVISSA-N. The full InChI is InChI=1S/C40H31N5O.Pt/c1-27-12-14-29(15-13-27)43-26-44(36-11-6-5-10-35(36)43)30-8-7-9-31(23-30)46-32-16-17-33-34-19-20-41-25-38(34)45(37(33)24-32)39-22-28(18-21-42-39)40(2,3)4;/h5-22,25H,1-4H3;/q;+2/i1D3,5D,6D,10D,11D;.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-7-[3-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+)?

9-(4-tert-butyl-2-pyridinyl)-7-[3-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+) has a molecular weight of 799.84 g/mol, XLogP of 9.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-7-[3-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-8H-pyrido[3,4-b]indol-8-ide;platinum(2+) is sourced from PubChem (CID 162465790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).